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Background and Aims: Selection effect (SE) and complementarity effect (CE) are often considered as two key indicators to mediate the positive diversity-productivity relationship in the maize-legume intercropping system, as intercropping generally enables crops to use the available resources more efficiently than monoculture. Yet, it is unclear whether soil moisture drives the SE and CE transformation, plant-plant interaction, and accordingly affect the productivity. Methods: A two-year field experiment was conducted to explore the impacts of soil water status (with and without plastic mulching) on interspecific interaction and productivity and its key mechanism in the maize-faba bean intercropping system. Results: Low soil moisture reduced the net effect (NE) and land equivalent ratio (LER) with evident yield loss (NE < 0 and LER = 1.05), whereas the improved soil moisture reversed this trend and resulted in overyielding (NE > 0 and LER = 1.13). Regardless of soil moisture, faba bean was the dominant species and maize was the inferior one. Low soil moisture promoted the contribution of SE to productivity (P < 0.05). In contrast, high moisture turned to lower the competition intensity of faba bean against maize and accordingly promote the transformation of biodiversity effect from SE to CE. The main mechanism was that the water competition imposed by faba bean strips on maize ones decreased the NE through reducing photosynthetic rate and water use efficiency of maize. Conclusion: The adaptive transitions of interspecific relationship and the biodiversity effect were driven by soil water availability. This novel phenomenon should be emphasized in the crop diversity management of intercropping system in the rainfed region. [ABSTRACT FROM AUTHOR]